lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide

C33H55LiN4O11 — CID 158534335

IUPAClithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide
SMILESCOC(=O)C(c1cc(N2CCC(C(OC)OC)CC2)no1)C(C)C.COC(OC)C1CCN(c2cc(C(C(=O)O)C(C)C)on2)CC1.[Li+].[OH-]
InChIInChI=1S/C17H28N2O5.C16H26N2O5.Li.H2O/c1-11(2)15(16(20)21-3)13-10-14(18-24-13)19-8-6-12(7-9-19)17(22-4)23-5;1-10(2)14(15(19)20)12-9-13(17-23-12)18-7-5-11(6-8-18)16(21-3)22-4;;/h10-12,15,17H,6-9H2,1-5H3;9-11,14,16H,5-8H2,1-4H3,(H,19,20);;1H2/q;;+1;/p-1
InChIKeyHNTLCPDNVPFKEA-UHFFFAOYSA-M
MW690.76 g/mol
LogP1.58
Rot. Bonds14

About lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide

lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide (PubChem CID 158534335) has the molecular formula C33H55LiN4O11 and a molecular weight of 690.76 g/mol. Its IUPAC name is lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide.

Molecular Properties

Compound Namelithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide
PubChem CID158534335
Molecular FormulaC33H55LiN4O11
Molecular Weight690.76 g/mol
Exact Mass690.40
IUPAC Namelithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide
SMILESCOC(=O)C(c1cc(N2CCC(C(OC)OC)CC2)no1)C(C)C.COC(OC)C1CCN(c2cc(C(C(=O)O)C(C)C)on2)CC1.[Li+].[OH-]
InChIInChI=1S/C17H28N2O5.C16H26N2O5.Li.H2O/c1-11(2)15(16(20)21-3)13-10-14(18-24-13)19-8-6-12(7-9-19)17(22-4)23-5;1-10(2)14(15(19)20)12-9-13(17-23-12)18-7-5-11(6-8-18)16(21-3)22-4;;/h10-12,15,17H,6-9H2,1-5H3;9-11,14,16H,5-8H2,1-4H3,(H,19,20);;1H2/q;;+1;/p-1
InChIKeyHNTLCPDNVPFKEA-UHFFFAOYSA-M
XLogP1.58
TPSA189.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide with MolForge

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Related Compounds

2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 146316609
methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 156720083
methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168896589
3-methyl-2-[3-(3-piperazin-1-ylazetidin-1-yl)-1,2-oxazol-5-yl]butanoic acid
CID 146502080
2-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169299679
ethyl 2-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-1,2-oxazol-5-yl]-3-methylbutanoate
CID 166459026
methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate
CID 166127934
methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 170417184
methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 170422524
3-methyl-2-[3-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]butanoic acid
CID 156885263
methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate
CID 139531158
2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 170416950

Frequently Asked Questions

What is the IUPAC name of lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide?
The IUPAC name of lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide (CID 158534335) is lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide.
What is the SMILES notation for lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide?
The canonical SMILES for lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide is COC(=O)C(c1cc(N2CCC(C(OC)OC)CC2)no1)C(C)C.COC(OC)C1CCN(c2cc(C(C(=O)O)C(C)C)on2)CC1.[Li+].[OH-].
What is the InChIKey of lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide?
The InChIKey is HNTLCPDNVPFKEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28N2O5.C16H26N2O5.Li.H2O/c1-11(2)15(16(20)21-3)13-10-14(18-24-13)19-8-6-12(7-9-19)17(22-4)23-5;1-10(2)14(15(19)20)12-9-13(17-23-12)18-7-5-11(6-8-18)16(21-3)22-4;;/h10-12,15,17H,6-9H2,1-5H3;9-11,14,16H,5-8H2,1-4H3,(H,19,20);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide?
lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide has a molecular weight of 690.76 g/mol, XLogP of 1.58, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide is sourced from PubChem (CID 158534335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).